5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C96H168N8 — CID 91154781

IUPAC5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC=CCCCCCCC1CCC(CCCCCCC=C)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCCC=C)CCC(CCCCCCC=C)C63)C3C(CCCCCCC=C)CCC(CCCCCCC=C)C53)C3C(CCCCCCC=C)CCC(CCCCCCC=C)C43)C12
InChIInChI=1S/C96H168N8/c1-9-17-25-33-41-49-57-73-65-66-74(58-50-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(61-53-45-37-29-21-13-5)69-70-78(62-54-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(64-56-48-40-32-24-16-8)72-71-79(63-55-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(60-52-44-36-28-20-12-4)68-67-75(83(84)91(98-93)101-89)59-51-43-35-27-19-11-3/h9-16,73-104H,1-8,17-72H2
InChIKeyDIPIYANFDYDZDY-UHFFFAOYSA-N
MW1434.46 g/mol
LogP24.63
Rot. Bonds56

About 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 91154781) has the molecular formula C96H168N8 and a molecular weight of 1434.46 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID91154781
Molecular FormulaC96H168N8
Molecular Weight1434.46 g/mol
Exact Mass1433.34
IUPAC Name5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESC=CCCCCCCC1CCC(CCCCCCC=C)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCCC=C)CCC(CCCCCCC=C)C63)C3C(CCCCCCC=C)CCC(CCCCCCC=C)C53)C3C(CCCCCCC=C)CCC(CCCCCCC=C)C43)C12
InChIInChI=1S/C96H168N8/c1-9-17-25-33-41-49-57-73-65-66-74(58-50-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(61-53-45-37-29-21-13-5)69-70-78(62-54-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(64-56-48-40-32-24-16-8)72-71-79(63-55-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(60-52-44-36-28-20-12-4)68-67-75(83(84)91(98-93)101-89)59-51-43-35-27-19-11-3/h9-16,73-104H,1-8,17-72H2
InChIKeyDIPIYANFDYDZDY-UHFFFAOYSA-N
XLogP24.63
TPSA96.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds56
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.46
LogP ≤ 524.63
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Related Compounds

5-undec-10-enyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173214279
5,8,14,17,23,26,32,35-octahexyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 91407305
nickel(2+);5,8,14,17,23,26,32,35-octaoctyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
CID 173272093
4-[8-(3-carboxypropyl)-14,17,23,26,32,35-hexakis(prop-2-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontan-5-yl]butanoic acid
CID 173330743
1-ethenyl-2-octylcyclobutane;tetradec-1-ene
CID 173458281
1-hept-6-enyl-2-methylcyclopropane
CID 173435443
(2-hept-6-enylcyclohexyl)methanamine
CID 107010667
2-non-8-enyloxirane
CID 86075301
2-oct-7-enyloxirane
CID 160591597
2-heptyl-5-hex-5-enylpyrrolidine
CID 592536
1-decyl-2-hexylcyclopropane;dodec-1-ene;hexadecane
CID 91501691
heptacosa-1,26-diene
CID 58905535

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 91154781) is 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is C=CCCCCCCC1CCC(CCCCCCC=C)C2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C(CCCCCCC=C)CCC(CCCCCCC=C)C63)C3C(CCCCCCC=C)CCC(CCCCCCC=C)C53)C3C(CCCCCCC=C)CCC(CCCCCCC=C)C43)C12.
What is the InChIKey of 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is DIPIYANFDYDZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H168N8/c1-9-17-25-33-41-49-57-73-65-66-74(58-50-42-34-26-18-10-2)82-81(73)89-97-90(82)102-92-85-77(61-53-45-37-29-21-13-5)69-70-78(62-54-46-38-30-22-14-6)86(85)94(99-92)104-96-88-80(64-56-48-40-32-24-16-8)72-71-79(63-55-47-39-31-23-15-7)87(88)95(100-96)103-93-84-76(60-52-44-36-28-20-12-4)68-67-75(83(84)91(98-93)101-89)59-51-43-35-27-19-11-3/h9-16,73-104H,1-8,17-72H2.
What are the key properties of 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 1434.46 g/mol, XLogP of 24.63, 56 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octakis(oct-7-enyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 91154781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).